#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:14:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179318 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/15/4321572.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4321572
loop_
_publ_author_name
'Li Xu'
'Slavi C. Sevov'
_publ_section_title
;
 Heteroatomic Deltahedral Clusters of Main-Group Elements: Synthesis and
 Structure of the Zintl Ions [In4Bi5]3-, [InBi3]2-, and [GaBi3]2-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5383
_journal_page_last               5389
_journal_paper_doi               10.1021/ic000925f
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         (Na-crypt)3[In4Bi5]
_chemical_formula_sum            'C54 H108 Bi5 In4 N6 Na3 O18'
_chemical_formula_weight         2702.61
_chemical_name_common            (Na-crypt)3[In4Bi5]
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.572(6)
_cell_length_b                   15.042(4)
_cell_length_c                   24.071(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     8204(4)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        SDS_Package_(Enraf-Nonius,_1985)
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.1058
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7866
_diffrn_reflns_theta_full        19.99
_diffrn_reflns_theta_max         19.99
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        51
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.860
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.3724
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'average of four psi-scan reflections'
_exptl_crystal_colour            brown-black
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5048
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.471
_refine_diff_density_min         -2.448
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.380
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7622
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.380
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.1029
_refine_ls_shift/su_max          0.260
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2313
_refine_ls_wR_factor_ref         0.2644
_reflns_number_gt                3976
_reflns_number_total             7622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000925f_2.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        8204(3)
_cod_database_code               4321572
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.83201(9) 0.83422(13) 0.53957(8) 0.0885(7) Uani 1 1 d . . .
In2 In 0.88668(12) 0.6878(2) 0.62311(13) 0.0791(11) Uani 1 1 d . . .
In3 In 0.84289(16) 0.6870(2) 0.45811(14) 0.1015(13) Uani 1 1 d . . .
In4 In 0.71420(14) 0.7812(2) 0.46004(13) 0.0849(11) Uani 1 1 d . . .
In5 In 0.75888(18) 0.7804(2) 0.61857(15) 0.0989(13) Uani 1 1 d . . .
Bi6 Bi 0.84409(9) 0.52694(15) 0.54013(8) 0.1060(8) Uani 1 1 d . . .
Bi7 Bi 0.73028(10) 0.58045(14) 0.44695(8) 0.1072(8) Uani 1 1 d . . .
Bi8 Bi 0.67471(8) 0.64575(16) 0.53918(8) 0.1062(9) Uani 1 1 d . . .
Bi9 Bi 0.78145(10) 0.57859(14) 0.63040(8) 0.1030(8) Uani 1 1 d . . .
Na1 Na 1.1525(6) 0.8106(9) 0.6359(6) 0.065(4) Uani 1 1 d . . .
Na2 Na 0.4020(6) 0.7989(10) 0.4281(6) 0.070(5) Uani 1 1 d . . .
Na3 Na 0.9686(7) 1.1626(10) 0.7274(5) 0.072(5) Uani 1 1 d . . .
N1 N 1.197(2) 0.979(3) 0.6479(19) 0.137(18) Uani 1 1 d . . .
N2 N 1.1091(16) 0.635(3) 0.6415(13) 0.096(13) Uani 1 1 d . . .
N3 N 0.3421(18) 0.911(4) 0.3337(19) 0.139(17) Uani 1 1 d D . .
N4 N 0.451(3) 0.679(4) 0.523(2) 0.21(3) Uani 1 1 d . . .
N5 N 1.0109(17) 1.334(2) 0.6969(19) 0.110(14) Uani 1 1 d . . .
N6 N 0.953(3) 0.980(4) 0.7575(19) 0.22(3) Uani 1 1 d D . .
O11 O 1.2201(11) 0.694(2) 0.6266(11) 0.090(10) Uani 1 1 d . . .
O12 O 1.2044(15) 0.842(2) 0.5619(14) 0.111(11) Uani 1 1 d . . .
O13 O 1.0605(13) 0.769(2) 0.5514(11) 0.098(10) Uani 1 1 d . . .
O14 O 1.0778(18) 0.929(2) 0.6092(19) 0.137(15) Uani 1 1 d . . .
O15 O 1.1233(15) 0.774(2) 0.7289(11) 0.110(12) Uani 1 1 d . . .
O16 O 1.2347(17) 0.840(3) 0.7307(13) 0.134(14) Uani 1 1 d . . .
O21 O 0.4780(14) 0.697(3) 0.4048(15) 0.132(13) Uani 1 1 d . . .
O22 O 0.4739(18) 0.878(3) 0.373(2) 0.181(18) Uani 1 1 d . . .
O23 O 0.3324(14) 0.700(3) 0.4682(14) 0.121(13) Uani 1 1 d . . .
O24 O 0.326(3) 0.698(3) 0.3575(18) 0.22(3) Uani 1 1 d . . .
O25 O 0.4599(19) 0.885(4) 0.5218(18) 0.20(2) Uani 1 1 d D . .
O26 O 0.356(2) 0.932(4) 0.4581(17) 0.27(4) Uani 1 1 d . . .
O31 O 0.904(3) 1.294(4) 0.7391(17) 0.26(3) Uani 1 1 d . . .
O32 O 0.9154(15) 1.149(3) 0.8031(16) 0.146(15) Uani 1 1 d . . .
O33 O 0.9702(16) 1.182(3) 0.6237(13) 0.129(13) Uani 1 1 d . . .
O34 O 0.8789(17) 1.111(4) 0.6472(16) 0.19(2) Uani 1 1 d . . .
O35 O 1.0671(17) 1.221(3) 0.7931(15) 0.161(17) Uani 1 1 d . . .
O36 O 1.067(3) 1.065(3) 0.772(3) 0.36(6) Uani 1 1 d D . .
C11A C 1.153(2) 0.574(3) 0.6267(19) 0.109(16) Uiso 1 1 d . . .
H1A H 1.1508 0.5158 0.6433 0.131 Uiso 1 1 calc R . .
H1B H 1.1439 0.5674 0.5851 0.131 Uiso 1 1 calc R . .
C11B C 1.2116(18) 0.609(3) 0.6487(17) 0.080(13) Uiso 1 1 d . . .
H2A H 1.2207 0.6132 0.6904 0.096 Uiso 1 1 calc R . .
H2B H 1.2394 0.5677 0.6397 0.096 Uiso 1 1 calc R . .
C12A C 1.226(2) 0.700(3) 0.5690(18) 0.098(15) Uiso 1 1 d . . .
H3A H 1.2520 0.6516 0.5638 0.118 Uiso 1 1 calc R . .
H3B H 1.1880 0.6897 0.5420 0.118 Uiso 1 1 calc R . .
C12B C 1.248(2) 0.776(3) 0.5546(19) 0.100(15) Uiso 1 1 d . . .
H4A H 1.2504 0.7744 0.5150 0.120 Uiso 1 1 calc R . .
H4B H 1.2870 0.7883 0.5801 0.120 Uiso 1 1 calc R . .
C13A C 1.229(3) 0.927(5) 0.569(3) 0.16(2) Uiso 1 1 d . . .
H5A H 1.2715 0.9198 0.5838 0.189 Uiso 1 1 calc R . .
H5B H 1.2219 0.9525 0.5303 0.189 Uiso 1 1 calc R . .
C13B C 1.212(3) 0.984(5) 0.601(3) 0.20(3) Uiso 1 1 d . . .
H6A H 1.2428 1.0285 0.6094 0.238 Uiso 1 1 calc R . .
H6B H 1.1781 1.0126 0.5748 0.238 Uiso 1 1 calc R . .
C14A C 1.048(3) 0.632(4) 0.600(2) 0.17(2) Uiso 1 1 d . . .
H7A H 1.0356 0.5707 0.5928 0.198 Uiso 1 1 calc R . .
H7B H 1.0204 0.6619 0.6173 0.198 Uiso 1 1 calc R . .
C14B C 1.050(3) 0.677(4) 0.546(2) 0.14(2) Uiso 1 1 d . . .
H8A H 1.0803 0.6494 0.5315 0.166 Uiso 1 1 calc R . .
H8B H 1.0123 0.6671 0.5171 0.166 Uiso 1 1 calc R . .
C15A C 1.012(2) 0.818(3) 0.560(2) 0.102(15) Uiso 1 1 d . . .
H9A H 1.0036 0.7996 0.5953 0.122 Uiso 1 1 calc R . .
H9B H 0.9771 0.8074 0.5280 0.122 Uiso 1 1 calc R . .
C15B C 1.028(3) 0.915(4) 0.563(2) 0.13(2) Uiso 1 1 d . . .
H10A H 1.0358 0.9331 0.5270 0.161 Uiso 1 1 calc R . .
H10B H 0.9951 0.9500 0.5679 0.161 Uiso 1 1 calc R . .
C16A C 1.083(3) 1.006(5) 0.611(3) 0.18(3) Uiso 1 1 d . . .
H11A H 1.0534 1.0318 0.6278 0.210 Uiso 1 1 calc R . .
H11B H 1.0769 1.0299 0.5727 0.210 Uiso 1 1 calc R . .
C16B C 1.137(3) 1.028(5) 0.644(3) 0.16(2) Uiso 1 1 d . . .
H12A H 1.1341 1.0292 0.6835 0.197 Uiso 1 1 calc R . .
H12B H 1.1432 1.0889 0.6342 0.197 Uiso 1 1 calc R . .
C17A C 1.103(2) 0.623(3) 0.6963(19) 0.110(16) Uiso 1 1 d . . .
H13A H 1.1410 0.6042 0.7213 0.133 Uiso 1 1 calc R . .
H13B H 1.0757 0.5738 0.6948 0.133 Uiso 1 1 calc R . .
C17B C 1.081(2) 0.705(4) 0.726(2) 0.13(2) Uiso 1 1 d . . .
H14A H 1.0421 0.7237 0.7026 0.157 Uiso 1 1 calc R . .
H14B H 1.0782 0.6891 0.7640 0.157 Uiso 1 1 calc R . .
C18A C 1.174(3) 0.769(4) 0.777(2) 0.14(2) Uiso 1 1 d . . .
H01A H 1.1630 0.7695 0.8129 0.170 Uiso 1 1 calc R . .
H01A H 1.1958 0.7146 0.7755 0.170 Uiso 1 1 calc R . .
C18B C 1.210(3) 0.842(5) 0.775(3) 0.18(3) Uiso 1 1 d . . .
H02A H 1.1869 0.8960 0.7727 0.211 Uiso 1 1 calc R . .
H02A H 1.2415 0.8448 0.8113 0.211 Uiso 1 1 calc R . .
C19A C 1.252(5) 0.922(7) 0.735(4) 0.27(6) Uiso 1 1 d . . .
H03A H 1.2399 0.9456 0.7672 0.327 Uiso 1 1 calc R . .
H03A H 1.2951 0.9178 0.7486 0.327 Uiso 1 1 calc R . .
C19B C 1.243(4) 0.978(6) 0.701(4) 0.22(4) Uiso 1 1 d . . .
H04A H 1.2798 0.9855 0.6903 0.270 Uiso 1 1 calc R . .
H04A H 1.2383 1.0313 0.7216 0.270 Uiso 1 1 calc R . .
C21A C 0.491(3) 0.641(5) 0.506(3) 0.18(3) Uiso 1 1 d . . .
H14A H 0.4954 0.5815 0.5220 0.217 Uiso 1 1 calc R . .
H14B H 0.5278 0.6719 0.5236 0.217 Uiso 1 1 calc R . .
C21B C 0.489(3) 0.631(5) 0.444(3) 0.20(3) Uiso 1 1 d D . .
H16A H 0.5263 0.6049 0.4432 0.240 Uiso 1 1 calc R . .
H16B H 0.4591 0.5855 0.4289 0.240 Uiso 1 1 calc R . .
C22A C 0.530(3) 0.743(5) 0.405(3) 0.21(3) Uiso 1 1 d D . .
H17A H 0.5446 0.7746 0.4415 0.255 Uiso 1 1 calc R . .
H17B H 0.5597 0.7026 0.4002 0.255 Uiso 1 1 calc R . .
C22B C 0.515(3) 0.803(5) 0.360(3) 0.18(3) Uiso 1 1 d . . .
H18A H 0.4945 0.7719 0.3248 0.211 Uiso 1 1 calc R . .
H18B H 0.5505 0.8290 0.3543 0.211 Uiso 1 1 calc R . .
C23A C 0.385(4) 0.915(7) 0.302(3) 0.29(5) Uiso 1 1 d D . .
H19A H 0.3902 0.8566 0.2882 0.343 Uiso 1 1 calc R . .
H19B H 0.3702 0.9540 0.2692 0.343 Uiso 1 1 calc R . .
C23B C 0.436(2) 0.945(5) 0.334(3) 0.22(4) Uiso 1 1 d D . .
H20A H 0.4291 0.9948 0.3568 0.264 Uiso 1 1 calc R . .
H20B H 0.4576 0.9683 0.3076 0.264 Uiso 1 1 calc R . .
C24A C 0.475(3) 0.741(4) 0.563(2) 0.14(2) Uiso 1 1 d . . .
H21A H 0.5060 0.7104 0.5909 0.169 Uiso 1 1 calc R . .
H21B H 0.4442 0.7522 0.5822 0.169 Uiso 1 1 calc R . .
C24B C 0.498(4) 0.827(6) 0.556(3) 0.21(4) Uiso 1 1 d . . .
H22A H 0.5137 0.8537 0.5934 0.250 Uiso 1 1 calc R . .
H22B H 0.5312 0.8189 0.5392 0.250 Uiso 1 1 calc R . .
C25A C 0.417(5) 0.930(8) 0.540(4) 0.29(6) Uiso 1 1 d . . .
H23A H 0.3927 0.8867 0.5524 0.343 Uiso 1 1 calc R . .
H23B H 0.4371 0.9649 0.5741 0.343 Uiso 1 1 calc R . .
C25B C 0.384(3) 0.982(5) 0.503(4) 0.20(3) Uiso 1 1 d D . .
H24A H 0.4076 1.0269 0.4903 0.245 Uiso 1 1 calc R . .
H24B H 0.3559 1.0118 0.5190 0.245 Uiso 1 1 calc R . .
C26A C 0.322(2) 0.973(4) 0.363(2) 0.119(19) Uiso 1 1 d D . .
H25A H 0.3504 1.0218 0.3705 0.143 Uiso 1 1 calc R . .
H25B H 0.2854 0.9956 0.3385 0.143 Uiso 1 1 calc R . .
C26B C 0.315(4) 0.948(6) 0.409(4) 0.26(4) Uiso 1 1 d . . .
H26A H 0.2921 0.8932 0.4004 0.308 Uiso 1 1 calc R . .
H26B H 0.2885 0.9914 0.4188 0.308 Uiso 1 1 calc R . .
C27A C 0.415(4) 0.609(6) 0.522(4) 0.23(4) Uiso 1 1 d . . .
H27A H 0.4084 0.5740 0.4865 0.272 Uiso 1 1 calc R . .
H27B H 0.4280 0.5708 0.5553 0.272 Uiso 1 1 calc R . .
C27B C 0.368(3) 0.658(5) 0.523(3) 0.18(3) Uiso 1 1 d . . .
H28A H 0.3818 0.7048 0.5508 0.220 Uiso 1 1 calc R . .
H28B H 0.3419 0.6203 0.5374 0.220 Uiso 1 1 calc R . .
C28A C 0.306(3) 0.642(4) 0.432(3) 0.15(2) Uiso 1 1 d . . .
H29A H 0.2774 0.6108 0.4470 0.176 Uiso 1 1 calc R . .
H29B H 0.3339 0.5997 0.4251 0.176 Uiso 1 1 calc R . .
C28B C 0.275(3) 0.685(5) 0.378(3) 0.20(4) Uiso 1 1 d . . .
H30A H 0.2462 0.6470 0.3526 0.241 Uiso 1 1 calc R . .
H30B H 0.2572 0.7413 0.3835 0.241 Uiso 1 1 calc R . .
C29A C 0.315(4) 0.750(6) 0.306(3) 0.24(4) Uiso 1 1 d . . .
H31A H 0.3503 0.7441 0.2921 0.282 Uiso 1 1 calc R . .
H31B H 0.2832 0.7223 0.2771 0.282 Uiso 1 1 calc R . .
C29B C 0.302(3) 0.845(5) 0.305(3) 0.18(3) Uiso 1 1 d . . .
H32A H 0.2893 0.8628 0.2649 0.219 Uiso 1 1 calc R . .
H32B H 0.2677 0.8509 0.3199 0.219 Uiso 1 1 calc R . .
C31A C 1.052(2) 0.980(6) 0.773(3) 0.23(4) Uiso 1 1 d D . .
H33A H 1.0499 0.9658 0.8114 0.279 Uiso 1 1 calc R . .
H33B H 1.0831 0.9438 0.7652 0.279 Uiso 1 1 calc R . .
C31B C 1.002(3) 0.954(5) 0.737(3) 0.20(3) Uiso 1 1 d D . .
H34A H 1.0023 0.8902 0.7321 0.241 Uiso 1 1 calc R . .
H34B H 0.9982 0.9810 0.6991 0.241 Uiso 1 1 calc R . .
C32A C 1.114(3) 1.175(4) 0.788(2) 0.14(2) Uiso 1 1 d . . .
H35A H 1.1497 1.2089 0.8039 0.170 Uiso 1 1 calc R . .
H35B H 1.1104 1.1643 0.7473 0.170 Uiso 1 1 calc R . .
C32B C 1.116(5) 1.083(8) 0.822(6) 0.44(10) Uiso 1 1 d D . .
H36A H 1.1514 1.0470 0.8244 0.523 Uiso 1 1 calc R . .
H36B H 1.1066 1.0862 0.8581 0.523 Uiso 1 1 calc R . .
C33A C 1.069(3) 1.322(4) 0.791(3) 0.17(3) Uiso 1 1 d . . .
H37A H 1.1055 1.3436 0.8172 0.202 Uiso 1 1 calc R . .
H37B H 1.0362 1.3467 0.8033 0.202 Uiso 1 1 calc R . .
C33B C 1.065(3) 1.349(4) 0.726(3) 0.16(3) Uiso 1 1 d . . .
H38A H 1.0744 1.4112 0.7241 0.197 Uiso 1 1 calc R . .
H38B H 1.0915 1.3135 0.7114 0.197 Uiso 1 1 calc R . .
C34A C 0.856(3) 1.027(5) 0.667(3) 0.20(3) Uiso 1 1 d . . .
H39A H 0.8382 0.9919 0.6330 0.245 Uiso 1 1 calc R . .
H39B H 0.8234 1.0447 0.6829 0.245 Uiso 1 1 calc R . .
C34B C 0.895(3) 0.965(5) 0.711(3) 0.21(3) Uiso 1 1 d . . .
H40A H 0.9032 0.9166 0.6880 0.251 Uiso 1 1 calc R . .
H40B H 0.8686 0.9402 0.7320 0.251 Uiso 1 1 calc R . .
C35A C 0.898(3) 1.083(5) 0.603(3) 0.20(3) Uiso 1 1 d . . .
H41A H 0.8673 1.0531 0.5739 0.240 Uiso 1 1 calc R . .
H41B H 0.9320 1.0441 0.6158 0.240 Uiso 1 1 calc R . .
C35B C 0.914(3) 1.170(4) 0.582(2) 0.15(2) Uiso 1 1 d . . .
H42A H 0.9178 1.1658 0.5431 0.174 Uiso 1 1 calc R . .
H42B H 0.8864 1.2161 0.5844 0.174 Uiso 1 1 calc R . .
C36A C 1.014(2) 1.248(4) 0.618(2) 0.14(2) Uiso 1 1 d . . .
H43A H 1.0524 1.2334 0.6441 0.162 Uiso 1 1 calc R . .
H43B H 1.0170 1.2501 0.5791 0.162 Uiso 1 1 calc R . .
C36B C 0.993(3) 1.331(4) 0.634(3) 0.17(3) Uiso 1 1 d . . .
H44A H 0.9502 1.3346 0.6200 0.205 Uiso 1 1 calc R . .
H44B H 1.0099 1.3805 0.6186 0.205 Uiso 1 1 calc R . .
C37A C 0.933(3) 0.999(5) 0.801(3) 0.18(3) Uiso 1 1 d . . .
H45A H 0.9297 0.9410 0.8182 0.220 Uiso 1 1 calc R . .
H45B H 0.9660 1.0276 0.8282 0.220 Uiso 1 1 calc R . .
C37B C 0.890(3) 1.039(5) 0.808(3) 0.19(3) Uiso 1 1 d . . .
H46A H 0.8844 1.0269 0.8458 0.231 Uiso 1 1 calc R . .
H46B H 0.8547 1.0256 0.7781 0.231 Uiso 1 1 calc R . .
C38A C 0.877(2) 1.206(4) 0.801(2) 0.105(16) Uiso 1 1 d . . .
H47A H 0.8830 1.2246 0.8411 0.125 Uiso 1 1 calc R . .
H47B H 0.8401 1.1751 0.7901 0.125 Uiso 1 1 calc R . .
C38B C 0.868(3) 1.287(4) 0.768(3) 0.16(2) Uiso 1 1 d . . .
H48A H 0.8278 1.2874 0.7429 0.190 Uiso 1 1 calc R . .
H48B H 0.8717 1.3375 0.7944 0.190 Uiso 1 1 calc R . .
C39A C 0.908(2) 1.367(4) 0.701(3) 0.15(2) Uiso 1 1 d . . .
H49A H 0.8856 1.4173 0.7095 0.181 Uiso 1 1 calc R . .
H49B H 0.8895 1.3492 0.6615 0.181 Uiso 1 1 calc R . .
C39B C 0.968(3) 1.397(5) 0.705(3) 0.17(3) Uiso 1 1 d . . .
H50A H 0.9658 1.4447 0.6775 0.209 Uiso 1 1 calc R . .
H50B H 0.9841 1.4233 0.7434 0.209 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
In5 Bi1 In4 75.05(11) . . ?
In5 Bi1 In3 112.31(10) . . ?
In4 Bi1 In3 67.73(11) . . ?
In5 Bi1 In2 66.22(10) . . ?
In4 Bi1 In2 112.27(10) . . ?
In3 Bi1 In2 78.47(11) . . ?
Bi9 In2 Bi1 103.22(10) . . ?
Bi9 In2 Bi6 59.42(8) . . ?
Bi1 In2 Bi6 97.83(10) . . ?
Bi9 In2 In5 58.24(9) . . ?
Bi1 In2 In5 56.70(9) . . ?
Bi6 In2 In5 100.19(11) . . ?
Bi1 In3 Bi7 102.43(10) . . ?
Bi1 In3 Bi6 98.24(9) . . ?
Bi7 In3 Bi6 60.28(9) . . ?
Bi1 In3 In4 56.11(9) . . ?
Bi7 In3 In4 56.99(9) . . ?
Bi6 In3 In4 99.67(10) . . ?
Bi1 In4 Bi7 101.97(11) . . ?
Bi1 In4 Bi8 99.42(10) . . ?
Bi7 In4 Bi8 58.91(8) . . ?
Bi1 In4 In3 56.16(9) . . ?
Bi7 In4 In3 56.38(9) . . ?
Bi8 In4 In3 99.00(11) . . ?
Bi1 In5 Bi9 102.06(10) . . ?
Bi1 In5 Bi8 99.62(10) . . ?
Bi9 In5 Bi8 58.52(9) . . ?
Bi1 In5 In2 57.08(9) . . ?
Bi9 In5 In2 56.43(9) . . ?
Bi8 In5 In2 99.67(11) . . ?
Bi9 Bi6 Bi7 87.52(8) . . ?
Bi9 Bi6 In3 109.53(9) . . ?
Bi7 Bi6 In3 58.90(9) . . ?
Bi9 Bi6 In2 58.63(8) . . ?
Bi7 Bi6 In2 108.92(9) . . ?
In3 Bi6 In2 75.60(10) . . ?
Bi8 Bi7 In3 107.84(9) . . ?
Bi8 Bi7 In4 61.07(8) . . ?
In3 Bi7 In4 66.62(10) . . ?
Bi8 Bi7 Bi6 90.96(7) . . ?
In3 Bi7 Bi6 60.82(10) . . ?
In4 Bi7 Bi6 106.77(9) . . ?
Bi9 Bi8 Bi7 89.00(8) . . ?
Bi9 Bi8 In5 60.46(9) . . ?
Bi7 Bi8 In5 109.31(9) . . ?
Bi9 Bi8 In4 109.58(9) . . ?
Bi7 Bi8 In4 60.02(8) . . ?
In5 Bi8 In4 72.54(10) . . ?
In2 Bi9 Bi8 107.99(9) . . ?
In2 Bi9 Bi6 61.95(9) . . ?
Bi8 Bi9 Bi6 92.13(7) . . ?
In2 Bi9 In5 65.33(10) . . ?
Bi8 Bi9 In5 61.02(10) . . ?
Bi6 Bi9 In5 106.90(9) . . ?
O11 Na1 O14 160.3(13) . . ?
O11 Na1 O12 66.7(10) . . ?
O14 Na1 O12 97.7(12) . . ?
O11 Na1 O15 105.4(11) . . ?
O14 Na1 O15 92.2(12) . . ?
O12 Na1 O15 166.4(13) . . ?
O11 Na1 O16 81.7(11) . . ?
O14 Na1 O16 114.4(15) . . ?
O12 Na1 O16 101.7(13) . . ?
O15 Na1 O16 65.5(12) . . ?
O11 Na1 O13 100.3(11) . . ?
O14 Na1 O13 65.8(13) . . ?
O12 Na1 O13 87.4(11) . . ?
O15 Na1 O13 105.2(11) . . ?
O16 Na1 O13 170.6(12) . . ?
O11 Na1 N1 116.1(14) . . ?
O14 Na1 N1 65.3(16) . . ?
O12 Na1 N1 69.2(11) . . ?
O15 Na1 N1 107.1(13) . . ?
O16 Na1 N1 64.8(14) . . ?
O13 Na1 N1 121.3(15) . . ?
O11 Na1 N2 65.5(10) . . ?
O14 Na1 N2 116.3(13) . . ?
O12 Na1 N2 117.9(11) . . ?
O15 Na1 N2 64.8(11) . . ?
O16 Na1 N2 107.9(12) . . ?
O13 Na1 N2 65.2(11) . . ?
N1 Na1 N2 171.5(12) . . ?
O26 Na2 O21 160.9(19) . . ?
O26 Na2 O24 112.6(18) . . ?
O21 Na2 O24 84.6(14) . . ?
O26 Na2 O23 89.1(19) . . ?
O21 Na2 O23 107.1(13) . . ?
O24 Na2 O23 60.7(15) . . ?
O26 Na2 O25 61.1(15) . . ?
O21 Na2 O25 104.8(14) . . ?
O24 Na2 O25 161.7(18) . . ?
O23 Na2 O25 101.3(14) . . ?
O26 Na2 O22 100(2) . . ?
O21 Na2 O22 65.3(14) . . ?
O24 Na2 O22 110.7(17) . . ?
O23 Na2 O22 169.8(14) . . ?
O25 Na2 O22 87.5(15) . . ?
O26 Na2 N4 112.7(16) . . ?
O21 Na2 N4 69.1(15) . . ?
O24 Na2 N4 101.9(17) . . ?
O23 Na2 N4 60.3(17) . . ?
O25 Na2 N4 68.2(15) . . ?
O22 Na2 N4 120(2) . . ?
O26 Na2 N3 66.2(15) . . ?
O21 Na2 N3 113.8(14) . . ?
O24 Na2 N3 74.1(14) . . ?
O23 Na2 N3 114.1(13) . . ?
O25 Na2 N3 114.6(16) . . ?
O22 Na2 N3 65.7(14) . . ?
N4 Na2 N3 174.4(19) . . ?
O26 Na2 C26B 26.0(16) . . ?
O21 Na2 C26B 157(2) . . ?
O24 Na2 C26B 91(2) . . ?
O23 Na2 C26B 90.4(19) . . ?
O25 Na2 C26B 86(2) . . ?
O22 Na2 C26B 95(2) . . ?
N4 Na2 C26B 134(2) . . ?
N3 Na2 C26B 43.3(18) . . ?
O32 Na3 O33 151.8(14) . . ?
O32 Na3 O34 92.8(13) . . ?
O33 Na3 O34 61.6(12) . . ?
O32 Na3 O31 63.1(13) . . ?
O33 Na3 O31 101.0(13) . . ?
O34 Na3 O31 85.6(19) . . ?
O32 Na3 O35 97.4(12) . . ?
O33 Na3 O35 108.1(13) . . ?
O34 Na3 O35 169.7(13) . . ?
O31 Na3 O35 97.6(19) . . ?
O32 Na3 O36 102.5(16) . . ?
O33 Na3 O36 102.0(17) . . ?
O34 Na3 O36 125(2) . . ?
O31 Na3 O36 148(2) . . ?
O35 Na3 O36 54.2(17) . . ?
O32 Na3 N6 67.1(13) . . ?
O33 Na3 N6 113.4(13) . . ?
O34 Na3 N6 76.3(16) . . ?
O31 Na3 N6 125.7(18) . . ?
O35 Na3 N6 109.2(17) . . ?
O36 Na3 N6 62.7(16) . . ?
O32 Na3 N5 122.0(13) . . ?
O33 Na3 N5 63.3(12) . . ?
O34 Na3 N5 110.2(14) . . ?
O31 Na3 N5 66.5(16) . . ?
O35 Na3 N5 62.7(14) . . ?
O36 Na3 N5 105.3(14) . . ?
N6 Na3 N5 167.3(15) . . ?
C13B N1 C19B 118(7) . . ?
C13B N1 C16B 113(6) . . ?
C19B N1 C16B 121(5) . . ?
C13B N1 Na1 99(4) . . ?
C19B N1 Na1 105(5) . . ?
C16B N1 Na1 96(3) . . ?
C17A N2 C11A 114(4) . . ?
C17A N2 C14A 107(4) . . ?
C11A N2 C14A 115(4) . . ?
C17A N2 Na1 108(3) . . ?
C11A N2 Na1 106(3) . . ?
C14A N2 Na1 107(3) . . ?
C26A N3 C29B 118(5) . . ?
C26A N3 C23A 131(6) . . ?
C29B N3 C23A 105(6) . . ?
C26A N3 Na2 99(3) . . ?
C29B N3 Na2 95(4) . . ?
C23A N3 Na2 101(5) . . ?
C21A N4 C24A 111(7) . . ?
C21A N4 C27A 99(7) . . ?
C24A N4 C27A 133(9) . . ?
C21A N4 Na2 101(6) . . ?
C24A N4 Na2 98(4) . . ?
C27A N4 Na2 111(4) . . ?
C33B N5 C39B 115(5) . . ?
C33B N5 C36B 123(5) . . ?
C39B N5 C36B 99(4) . . ?
C33B N5 Na3 111(4) . . ?
C39B N5 Na3 104(4) . . ?
C36B N5 Na3 102(3) . . ?
C31B N6 C37A 148(6) . . ?
C31B N6 C34B 111(4) . . ?
C37A N6 C34B 100(5) . . ?
C31B N6 Na3 90(4) . . ?
C37A N6 Na3 96(5) . . ?
C34B N6 Na3 96(4) . . ?
C11B O11 C12A 119(3) . . ?
C11B O11 Na1 117(2) . . ?
C12A O11 Na1 107(2) . . ?
C13A O12 C12B 110(4) . . ?
C13A O12 Na1 112(3) . . ?
C12B O12 Na1 117(2) . . ?
C14B O13 C15A 113(4) . . ?
C14B O13 Na1 114(3) . . ?
C15A O13 Na1 107(3) . . ?
C16A O14 C15B 104(6) . . ?
C16A O14 Na1 131(5) . . ?
C15B O14 Na1 119(3) . . ?
C18A O15 C17B 115(4) . . ?
C18A O15 Na1 110(3) . . ?
C17B O15 Na1 117(3) . . ?
C19A O16 C18B 97(6) . . ?
C19A O16 Na1 112(5) . . ?
C18B O16 Na1 109(4) . . ?
C21B O21 C22A 112(4) . . ?
C21B O21 Na2 108(4) . . ?
C22A O21 Na2 111(4) . . ?
C23B O22 C22B 131(5) . . ?
C23B O22 Na2 105(3) . . ?
C22B O22 Na2 106(4) . . ?
C28A O23 C27B 112(5) . . ?
C28A O23 Na2 112(3) . . ?
C27B O23 Na2 108(3) . . ?
C28B O24 C29A 115(6) . . ?
C28B O24 Na2 110(4) . . ?
C29A O24 Na2 99(5) . . ?
C24B O25 C25A 123(7) . . ?
C24B O25 Na2 108(5) . . ?
C25A O25 Na2 106(5) . . ?
C26B O26 C25B 134(7) . . ?
C26B O26 Na2 99(5) . . ?
C25B O26 Na2 122(4) . . ?
C38B O31 C39A 127(6) . . ?
C38B O31 Na3 121(5) . . ?
C39A O31 Na3 112(3) . . ?
C38A O32 C37B 114(4) . . ?
C38A O32 Na3 115(4) . . ?
C37B O32 Na3 112(3) . . ?
C35B O33 C36A 125(4) . . ?
C35B O33 Na3 114(3) . . ?
C36A O33 Na3 112(3) . . ?
C35A O34 C34A 103(6) . . ?
C35A O34 Na3 108(4) . . ?
C34A O34 Na3 108(4) . . ?
C32A O35 C33A 119(5) . . ?
C32A O35 Na3 113(4) . . ?
C33A O35 Na3 111(3) . . ?
C31A O36 C32B 109(7) . . ?
C31A O36 Na3 109(4) . . ?
C32B O36 Na3 129(6) . . ?
C11B C11A N2 110(4) . . ?
O11 C11B C11A 114(4) . . ?
C12B C12A O11 117(4) . . ?
C12A C12B O12 103(4) . . ?
C13B C13A O12 119(6) . . ?
N1 C13B C13A 135(8) . . ?
C14B C14A N2 108(5) . . ?
O13 C14B C14A 114(5) . . ?
O13 C15A C15B 108(4) . . ?
O14 C15B C15A 109(5) . . ?
O14 C15B C16A 34(3) . . ?
C15A C15B C16A 143(5) . . ?
O14 C16A C16B 110(7) . . ?
O14 C16A C15B 42(4) . . ?
C16B C16A C15B 149(7) . . ?
C16A C16B N1 128(6) . . ?
N2 C17A C17B 117(4) . . ?
O15 C17B C17A 106(4) . . ?
C18B C18A O15 109(5) . . ?
O16 C18B C18A 114(6) . . ?
C19B C19A O16 130(10) . . ?
C19A C19B N1 126(10) . . ?
N4 C21A C21B 123(7) . . ?
O21 C21B C21A 125(7) . . ?
C22B C22A O21 107(7) . . ?
C22A C22B O22 110(6) . . ?
C23B C23A N3 113(6) . . ?
C23A C23B O22 115(8) . . ?
N4 C24A C24B 129(7) . . ?
O25 C24B C24A 116(7) . . ?
C25B C25A O25 115(7) . . ?
C25A C25B O26 107(8) . . ?
C26B C26A N3 115(7) . . ?
C26A C26B O26 127(8) . . ?
C26A C26B Na2 96(5) . . ?
O26 C26B Na2 55(4) . . ?
C27B C27A N4 95(7) . . ?
C27A C27B O23 119(7) . . ?
O23 C28A C28B 110(6) . . ?
O24 C28B C28A 97(6) . . ?
C29B C29A O24 122(7) . . ?
N3 C29B C29A 124(7) . . ?
O36 C31A C31B 118(7) . . ?
C31A C31B N6 111(6) . . ?
O35 C32A C32B 108(7) . . ?
O36 C32B C32A 80(8) . . ?
O35 C33A C33B 107(5) . . ?
N5 C33B C33A 107(5) . . ?
O34 C34A C34B 122(6) . . ?
C34A C34B N6 132(7) . . ?
O34 C35A C35B 100(6) . . ?
O33 C35B C35A 99(5) . . ?
C36B C36A O33 105(5) . . ?
C36A C36B N5 106(5) . . ?
C37B C37A N6 135(8) . . ?
C37A C37B O32 99(6) . . ?
O32 C38A C38B 128(5) . . ?
O31 C38B C38A 111(6) . . ?
O31 C39A C39B 115(6) . . ?
N5 C39B C39A 119(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 In5 3.008(4) . ?
Bi1 In4 3.014(4) . ?
Bi1 In3 3.016(4) . ?
Bi1 In2 3.022(4) . ?
In2 Bi9 3.020(4) . ?
In2 Bi6 3.121(4) . ?
In2 In5 3.294(5) . ?
In3 Bi7 3.048(4) . ?
In3 Bi6 3.108(4) . ?
In3 In4 3.360(5) . ?
In4 Bi7 3.070(4) . ?
In4 Bi8 3.102(4) . ?
In5 Bi9 3.082(4) . ?
In5 Bi8 3.099(4) . ?
Bi6 Bi9 3.045(3) . ?
Bi6 Bi7 3.092(3) . ?
Bi7 Bi8 3.035(3) . ?
Bi8 Bi9 3.021(3) . ?
Na1 O11 2.43(3) . ?
Na1 O14 2.46(4) . ?
Na1 O12 2.47(3) . ?
Na1 O15 2.58(3) . ?
Na1 O16 2.59(3) . ?
Na1 O13 2.61(3) . ?
Na1 N1 2.73(5) . ?
Na1 N2 2.85(4) . ?
Na2 O26 2.48(5) . ?
Na2 O21 2.53(4) . ?
Na2 O24 2.60(6) . ?
Na2 O23 2.59(3) . ?
Na2 O25 2.63(4) . ?
Na2 O22 2.70(4) . ?
Na2 N4 2.89(6) . ?
Na2 N3 2.87(4) . ?
Na2 C26B 2.99(9) . ?
Na3 O32 2.49(3) . ?
Na3 O33 2.52(3) . ?
Na3 O34 2.56(4) . ?
Na3 O31 2.57(5) . ?
Na3 O35 2.58(4) . ?
Na3 O36 2.71(6) . ?
Na3 N6 2.89(6) . ?
Na3 N5 2.93(4) . ?
N1 C13B 1.26(7) . ?
N1 C19B 1.43(8) . ?
N1 C16B 1.57(7) . ?
N2 C17A 1.38(5) . ?
N2 C11A 1.50(5) . ?
N2 C14A 1.50(6) . ?
N3 C26A 1.33(6) . ?
N3 C29B 1.41(7) . ?
N3 C23A 1.41(6) . ?
N4 C21A 1.27(7) . ?
N4 C24A 1.34(7) . ?
N4 C27A 1.36(9) . ?
N5 C33B 1.29(6) . ?
N5 C39B 1.43(6) . ?
N5 C36B 1.45(6) . ?
N6 C31B 1.45(8) . ?
N6 C37A 1.30(7) . ?
N6 C34B 1.52(8) . ?
O11 C11B 1.41(5) . ?
O11 C12A 1.44(4) . ?
O12 C13A 1.39(6) . ?
O12 C12B 1.48(5) . ?
O13 C14B 1.41(5) . ?
O13 C15A 1.42(5) . ?
O14 C16A 1.17(7) . ?
O14 C15B 1.40(6) . ?
O15 C18A 1.43(5) . ?
O15 C17B 1.43(5) . ?
O16 C19A 1.29(10) . ?
O16 C18B 1.35(6) . ?
O21 C21B 1.35(6) . ?
O21 C22A 1.40(6) . ?
O22 C23B 1.50(8) . ?
O22 C22B 1.58(7) . ?
O23 C28A 1.26(6) . ?
O23 C27B 1.49(7) . ?
O24 C28B 1.41(8) . ?
O24 C29A 1.44(8) . ?
O25 C24B 1.35(8) . ?
O25 C25A 1.38(9) . ?
O26 C26B 1.33(8) . ?
O26 C25B 1.32(8) . ?
O31 C38B 1.25(6) . ?
O31 C39A 1.45(6) . ?
O32 C38A 1.24(5) . ?
O32 C37B 1.78(7) . ?
O33 C35B 1.43(6) . ?
O33 C36A 1.46(6) . ?
O34 C35A 1.33(7) . ?
O34 C34A 1.51(8) . ?
O35 C32A 1.34(6) . ?
O35 C33A 1.51(6) . ?
O36 C31A 1.33(9) . ?
O36 C32B 1.45(13) . ?
C11A C11B 1.44(5) . ?
C12A C12B 1.34(5) . ?
C13A C13B 1.31(7) . ?
C14A C14B 1.49(6) . ?
C15A C15B 1.50(6) . ?
C15B C16A 2.03(9) . ?
C16A C16B 1.35(7) . ?
C17A C17B 1.58(6) . ?
C18A C18B 1.39(7) . ?
C19A C19B 1.15(11) . ?
C21A C21B 1.47(7) . ?
C22A C22B 1.38(8) . ?
C23A C23B 1.31(10) . ?
C24A C24B 1.45(8) . ?
C25A C25B 1.29(10) . ?
C26A C26B 1.24(8) . ?
C27A C27B 1.33(9) . ?
C28A C28B 1.45(8) . ?
C29A C29B 1.47(9) . ?
C31A C31B 1.31(8) . ?
C32A C32B 1.61(14) . ?
C33A C33B 1.60(7) . ?
C34A C34B 1.52(8) . ?
C35A C35B 1.48(7) . ?
C36A C36B 1.44(7) . ?
C37A C37B 1.21(8) . ?
C38A C38B 1.43(6) . ?
C39A C39B 1.47(7) . ?
